logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


PUBCHEM-ZINC05518303

 MMsINC code: MMs03295467
Type: Neutral
Formula: C8H16N2O4
SMILES:   OC(C(O)CNC(=O)C)CNC(=O)C
InChI:   InChI=1/C8H16N2O4/c1-5(11)9-3-7(13)8(14)4-10-6(2)12/h7-8,13-14H,3-4H2,1-2H3,(H,9,11)(H,10,12)/t7-,8-/m0/s1

Download   format file 
Similarity to PDB ligands  
This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=27.4936 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 204.226 g/mol  logS: 0.45468  SlogP: -2.0196  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0427121  Sterimol/B1: 2.51103  Sterimol/B2: 3.1782  Sterimol/B3: 3.2025
  Sterimol/B4: 3.72547  Sterimol/L: 15.6847 
 
 Surface and Volume Properties
  Accessible surface: 439.013  Positive charged surface: 298.55  Negative charged surface: 140.463  Volume: 192.75
  Hydrophobic surface: 260.332  Hydrophilic surface: 178.681
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.